3-amino-4-[(2R,3R,4R,6R)-6-[7-[(1R,32R,33R,34S)-30-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid

Details

• Internal ID: c788f0ac-50b0-443f-8ffa-bbbe93ff2045
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 3-amino-4-[(2R,3R,4R,6R)-6-[7-[(1R,32R,33R,34S)-30-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
• InChI: InChI=1S/C96H154Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-81(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(138-92(128)51-24-25-104(130)72(69(51)101)91(126)127)70(43(10)133-65)102-90(125)71-66(97)67(98)89(99)103(71)15)40(7)82-84(143-82)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(124)96(129,146-59)33-61(34)139-95-87(145-93-79(122)78(121)76(119)45(12)135-93)86(142-63-30-56(112)68(100)42(9)132-63)83(47(14)137-95)144-94-80(123)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,73-88,93-95,105-114,116-124,129H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,125)(H,126,127)/t34?,35?,36?,37?,38?,39?,40?,41?,42-,43-,44-,45-,46-,47-,48?,49?,50?,52?,53?,54?,55?,56-,57-,58+,59-,60-,61?,63+,64+,65-,68-,70-,73?,74?,75-,76-,77-,78+,79-,80-,81?,82?,83-,84?,85+,86+,87-,88-,93+,94+,95+,96-/m1/s1
• InChI Key: IHYJOPDXBQFMAW-AMOQXEQXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₆H₁₅₄Cl₃N₅O₄₂
• Molecular Weight: 2156.60 g/mol
• Exact Mass: 2154.916752 g/mol
• Topological Polar Surface Area (TPSA): 739.00 Ų
• XlogP: -1.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.40%	94.45%
CHEMBL4072	P07858	Cathepsin B	97.90%	93.67%
CHEMBL1914	P06276	Butyrylcholinesterase	97.82%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.29%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.28%	95.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.72%	87.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.66%	96.38%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.96%	83.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.89%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.70%	95.89%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.24%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.40%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	93.01%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.61%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.21%	97.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.48%	94.42%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.53%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	89.43%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.28%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.23%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.05%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.67%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.47%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.44%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.40%	91.03%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.51%	92.78%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.33%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.16%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	84.75%	92.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.47%	92.29%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.40%	91.07%
CHEMBL3837	P07711	Cathepsin L	82.13%	96.61%
CHEMBL3384	Q16512	Protein kinase N1	82.09%	80.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.84%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.63%	94.00%
CHEMBL5028	O14672	ADAM10	80.38%	97.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.11%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100994346
• LOTUS: LTS0212817
• wikiData: Q105113312